MMsINC Database Search


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MMsINC code: MMs02354152

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

OC(C(NCC(=O)N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H18N2O2/c17-14(19)11-18-15(12-7-3-1-4-8-12)16(20)13-9-5-2-6-10-13/h1-10,15-16,18,20H,11H2,(H2,17,19)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8221 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.9693	SlogP: 1.7272	Reactive groups: 0

Topological Properties
Globularity: 0.177819	Sterimol/B1: 3.10618	Sterimol/B2: 3.42337	Sterimol/B3: 3.74367
Sterimol/B4: 7.67416	Sterimol/L: 14.2479

Surface and Volume Properties
Accessible surface: 512.359	Positive charged surface: 304.801	Negative charged surface: 207.558	Volume: 269.625
Hydrophobic surface: 375.824	Hydrophilic surface: 136.535

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.